Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods

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• 作者：Sean Ekins ; Nadia K. Litterman ; Christopher A. Lipinski…
• 关键词：enthalpy ; entropy ; high ; throughput screening ; structure based drug design ; tuberculosis
• 刊名：Pharmaceutical Research
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：33
• 期：1
• 页码：194-205
• 全文大小：1,314 KB
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• 作者单位：Sean Ekins (1) (2)
  Nadia K. Litterman (1)
  Christopher A. Lipinski (3)
  Barry A. Bunin (1)
  
  1. Collaborative Drug Discovery, Inc., 1633 Bayshore Highway Suite 342, Burlingame, California, 94010, USA
  2. Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, North Carolina, 27526, USA
  3. 10 Connshire Drive, Waterford, Connecticut, 06385-4122, USA
  
• 刊物类别：Biomedical and Life Sciences
• 刊物主题：Biomedicine
  Pharmacology and Toxicology
  Pharmacy
  Biochemistry
  Medical Law
  Biomedical Engineering
  
• 出版者：Springer Netherlands
• ISSN：1573-904X

文摘

Purpose We propose a framework with simple proxies to dissect the relative energy contributions responsible for standard drug discovery binding activity.